This article was published online on 3 June 2008. An error was subsequently identified. This notice is included in the online version to indicate that it has been corrected; 24 June 2008. There was no error in the printed version.
Theory analysis of mass spectra of long-chain isocyanates†
Article first published online: 3 JUN 2008
Copyright © 2008 John Wiley & Sons, Ltd.
Rapid Communications in Mass Spectrometry
Volume 22, Issue 13, pages 2109–2114, 15 July 2008
How to Cite
Liu, D., Hao, C., Zhang, H., Qiao, W., Li, Z., Yu, G., Yan, K., Guo, Y. and Cheng, L. (2008), Theory analysis of mass spectra of long-chain isocyanates. Rapid Commun. Mass Spectrom., 22: 2109–2114. doi: 10.1002/rcm.3598
- Issue published online: 3 JUN 2008
- Article first published online: 3 JUN 2008
- Manuscript Accepted: 7 MAY 2008
- Manuscript Revised: 5 MAY 2008
- Manuscript Received: 4 APR 2008
- Start-up Foundation of Donghua University. Grant Number: 105-10-0044026
Electron impact mass spectra of four long-chain isocyanates, lauryl isocyanate, tetradecyl isocyanate, hexadecyl isocyanate and octadecyl isocyanate, were obtained with a GCT high-resolution time-of-flight mass spectrometer. The four isocyanates studied gave a common base peak of m/z 99, which suggested the formation of a stable six-membered ring structure to decentralize the positive charge. Quantum-mechanical energy calculation justified that the six-membered ring base peak had the lowest energy. The positive charge assigned during the fragmentation of the radical cation, and the relative intensity of the fragment ion peaks, were explained by quantum-mechanical calculations as well. Copyright © 2008 John Wiley & Sons, Ltd.